5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide

C26H31ClN4O4S — CID 25020171

About 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 25020171) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 25020171
• Molecular Formula: C26H31ClN4O4S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.18
• IUPAC Name: 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• SMILES: CN1CCc2ccc(C(=O)N3C[C@H](NC(=O)c4ccc(Cl)s4)C[C@H]3C(=O)N3CCOCC3)cc2CC1
• InChI: InChI=1S/C26H31ClN4O4S/c1-29-8-6-17-2-3-19(14-18(17)7-9-29)25(33)31-16-20(28-24(32)22-4-5-23(27)36-22)15-21(31)26(34)30-10-12-35-13-11-30/h2-5,14,20-21H,6-13,15-16H2,1H3,(H,28,32)/t20-,21+/m1/s1
• InChIKey: XGKMJFPWPYQHRU-RTWAWAEBSA-N
• XLogP: 2.30
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 25020171) is 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide is CN1CCc2ccc(C(=O)N3C[C@H](NC(=O)c4ccc(Cl)s4)C[C@H]3C(=O)N3CCOCC3)cc2CC1.

What is the InChIKey of 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is XGKMJFPWPYQHRU-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H31ClN4O4S/c1-29-8-6-17-2-3-19(14-18(17)7-9-29)25(33)31-16-20(28-24(32)22-4-5-23(27)36-22)15-21(31)26(34)30-10-12-35-13-11-30/h2-5,14,20-21H,6-13,15-16H2,1H3,(H,28,32)/t20-,21+/m1/s1.

What are the key properties of 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 531.08 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25020171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).